Mrv1572004221605582D          

 50 51  0  0  0  0            999 V2000
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   -0.4049   -0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7385   -2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675   -3.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1193    1.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -1.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8820   -4.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2427   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5927   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
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 11  5  1  0  0  0  0
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 50 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001419

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(=C(/[H])C(O)=O)C(O)=O.CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(CCO)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O2S.2C4H4O4/c1-2-22(29)19-8-9-24-21(18-19)27(20-6-3-4-7-23(20)30-24)11-5-10-25-12-14-26(15-13-25)16-17-28;2*5-3(6)1-2-4(7)8/h3-4,6-9,18,28H,2,5,10-17H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

> <INCHI_KEY>
TVPJGGZLZLUPOB-SPIKMXEPSA-N

> <FORMULA>
C32H39N3O10S

> <MOLECULAR_WEIGHT>
657.74

> <EXACT_MASS>
657.235615642

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93671676803267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2Z)-but-2-enedioic acid); 1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)propan-1-one

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.3461564986666668

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.68009252299968

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.556012920316881

> <JCHEM_PKA_STRONGEST_BASIC>
8.066165848185467

> <JCHEM_POLAR_SURFACE_AREA>
47.02

> <JCHEM_REFRACTIVITY>
126.32359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carphenazine; bis(maleic acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001419

> <NAME>
Carphenazine maleate

> <DRUG_DRUGBANK_ID>
DB01038

> <DRUG_NAME>
Carphenazine

> <CAS_NUMBER>
2975-34-0

> <UNII>
0HX1Z0A2MC

$$$$